2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

C23H30N4O4 — CID 55852396

IUPAC2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCCN(CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)C(C)c1cccc(OC)c1
InChIInChI=1S/C23H30N4O4/c1-4-24(18(2)19-8-7-9-20(16-19)31-3)17-23(28)26-14-12-25(13-15-26)21-10-5-6-11-22(21)27(29)30/h5-11,16,18H,4,12-15,17H2,1-3H3
InChIKeyCTNNSQJRWXGDEE-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.34
Rot. Bonds8

About 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 55852396) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID55852396
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCCN(CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)C(C)c1cccc(OC)c1
InChIInChI=1S/C23H30N4O4/c1-4-24(18(2)19-8-7-9-20(16-19)31-3)17-23(28)26-14-12-25(13-15-26)21-10-5-6-11-22(21)27(29)30/h5-11,16,18H,4,12-15,17H2,1-3H3
InChIKeyCTNNSQJRWXGDEE-UHFFFAOYSA-N
XLogP3.34
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 4878382
2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825511
2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55837442
2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55915888
N-ethyl-N-[1-(3-methoxyphenyl)ethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55592010
4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 27825501
2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
CID 3369566
3-(3,4-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 26555992
N-ethyl-1-(3-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 60508907
2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 87016925
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 55852396) is 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is CCN(CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)C(C)c1cccc(OC)c1.
What is the InChIKey of 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is CTNNSQJRWXGDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-4-24(18(2)19-8-7-9-20(16-19)31-3)17-23(28)26-14-12-25(13-15-26)21-10-5-6-11-22(21)27(29)30/h5-11,16,18H,4,12-15,17H2,1-3H3.
What are the key properties of 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 426.52 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55852396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).